ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

C12H20F3NO — CID 144802294

IUPACethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC.CC1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO.C2H6/c1-8-3-6-14(7-4-8)9(15)2-5-10(11,12)13;1-2/h3H,2,4-7H2,1H3;1-2H3
InChIKeyNXJJNZHVFAAQST-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.53
Rot. Bonds2

About ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 144802294) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Nameethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID144802294
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Nameethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC.CC1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO.C2H6/c1-8-3-6-14(7-4-8)9(15)2-5-10(11,12)13;1-2/h3H,2,4-7H2,1H3;1-2H3
InChIKeyNXJJNZHVFAAQST-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(5-Ethenyl-1,2,3,6-tetrahydropyridin-1-yl)-2,2,2-trifluoroethan-1-one
CID 86093580
2,2-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 115772182
3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
CID 114393287
(E)-N,N-dibutyl-4,4-dimethyl-2-(trifluoromethyl)pent-2-enamide
CID 10590860
(Z)-N,N-dibutyl-2-(trifluoromethyl)hex-2-enamide
CID 15399687
(2Z)-N,N-dibutyl-4-methyl-2-(trifluoromethyl)penta-2,4-dienamide
CID 15399691
(Z)-N,N-dibutyl-4-methyl-2-(trifluoromethyl)pent-2-enamide
CID 15399695
N-butyl-2-methylidene-N-(3,3,4,4,4-pentafluorobutyl)butanamide
CID 59297284
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione
CID 71114237
2,2,2-trifluoro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 106316942
2,2,2-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 115768355
1-(3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
CID 117950859

Frequently Asked Questions

What is the IUPAC name of ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 144802294) is ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is CC.CC1=CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is NXJJNZHVFAAQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO.C2H6/c1-8-3-6-14(7-4-8)9(15)2-5-10(11,12)13;1-2/h3H,2,4-7H2,1H3;1-2H3.
What are the key properties of ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 144802294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).